AUTHORS STATE THAT ACCORDING TO THE ELECTRON DENSITY MAPS, RESIDUE 207 SHOULD BE AN ASP. THIS IS ...AUTHORS STATE THAT ACCORDING TO THE ELECTRON DENSITY MAPS, RESIDUE 207 SHOULD BE AN ASP. THIS IS CONSISTENT WITH THE OBSERVATIONS FOUND IN PDB ENTRIES 1IC6, 1P7V AND 2PWA.
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実験情報
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実験
実験
手法: X線回折 / 使用した結晶の数: 1
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試料調製
結晶
マシュー密度: 2.02 Å3/Da / 溶媒含有率: 39.02 %
結晶化
温度: 295 K / 手法: 蒸気拡散法, シッティングドロップ法 / pH: 7 詳細: 5% PEG 3350, 0.1 M HEPES; reservoir of 25% PEG 3350, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K
解像度: 1.32→30.36 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.964 / SU B: 2.839 / SU ML: 0.049 / Isotropic thermal model: ANISOTROPIC / 交差検証法: THROUGHOUT / ESU R: 0.067 / ESU R Free: 0.064 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS FOR ALL NON-WATER MOLECULES HAVE BEEN ADDED IN THE RIDING POSITION AND ADJUSTED TO AVOID STERIC PROBLEMS. OCCUPANCIES FOR HYDROGENS WERE SET TO THE OCCUPANCY OF THE ATOM TO WHICH ...詳細: HYDROGENS FOR ALL NON-WATER MOLECULES HAVE BEEN ADDED IN THE RIDING POSITION AND ADJUSTED TO AVOID STERIC PROBLEMS. OCCUPANCIES FOR HYDROGENS WERE SET TO THE OCCUPANCY OF THE ATOM TO WHICH THE HYDROGEN WAS ATTACHED. THE ATOMS OF AD0 HAVING ZERO OCCUPANCY WERE INCLUDED AS A COMPLETE DESCRIPTION OF THE LIGAND. THERE WAS NO ELECTRON DENSITY TO INDICATE WHERE THIS PYRANOSE RING BELONGED. HOWEVER, THERE WAS DENSITY SUGGESTIVE OF WATER MOLECULES IN THIS REGION AND, THEREFORE, WAS MODELED AS SUCH. HENCE, THERE APPEARS TO BE CLOSE CONTACTS AS SHOWN IN REMARK 500. THERE IS EXCELLENT DENSITY FOR EACH OF THE RESIDUES DESCRIBED IN REMARK 500 AS RAMACHANDRAN OUTLIERS.
Rfactor
反射数
%反射
Selection details
Rfree
0.20669
2646
5.1 %
RANDOM
Rwork
0.1579
-
-
-
all
0.16036
49454
-
-
obs
0.16036
49454
92.33 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: BABINET MODEL WITH MASK
原子変位パラメータ
Biso mean: 15.875 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.45 Å2
0 Å2
0 Å2
2-
-
-0.45 Å2
0 Å2
3-
-
-
0.9 Å2
精密化ステップ
サイクル: LAST / 解像度: 1.32→30.36 Å
タンパク質
核酸
リガンド
溶媒
全体
原子数
2032
0
42
341
2415
拘束条件
Refine-ID
タイプ
Dev ideal
Dev ideal target
数
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.021
2199
X-RAY DIFFRACTION
r_bond_other_d
0
0.02
2067
X-RAY DIFFRACTION
r_angle_refined_deg
1.265
1.951
3015
X-RAY DIFFRACTION
r_angle_other_deg
0.674
3
4665
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.234
5
311
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.854
23.736
91
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.819
15
329
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.321
15
14
X-RAY DIFFRACTION
r_chiral_restr
0.078
0.2
335
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
2566
X-RAY DIFFRACTION
r_gen_planes_other
0
0.02
537
X-RAY DIFFRACTION
r_mcbond_it
2.568
2
1422
X-RAY DIFFRACTION
r_mcbond_other
2.262
2
601
X-RAY DIFFRACTION
r_mcangle_it
3.353
4
2281
X-RAY DIFFRACTION
r_scbond_it
4.085
4
777
X-RAY DIFFRACTION
r_scangle_it
5.315
6
717
X-RAY DIFFRACTION
r_rigid_bond_restr
2.377
3
2198
X-RAY DIFFRACTION
r_sphericity_free
8.481
3
380
X-RAY DIFFRACTION
r_sphericity_bonded
4.871
3
2140
LS精密化 シェル
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20